benzyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C22H29NO8 — CID 11048359

IUPACbenzyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC1C(=O)OC(C)(C)OC1=O)C(=O)OCc1ccccc1
InChIInChI=1S/C22H29NO8/c1-21(2,3)31-20(27)23-16(19(26)28-13-14-9-7-6-8-10-14)12-11-15-17(24)29-22(4,5)30-18(15)25/h6-10,15-16H,11-13H2,1-5H3,(H,23,27)/t16-/m0/s1
InChIKeyIRGNOKDWJQIUAE-INIZCTEOSA-N
MW435.47 g/mol
LogP2.86
Rot. Bonds7

About benzyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

benzyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 11048359) has the molecular formula C22H29NO8 and a molecular weight of 435.47 g/mol. Its IUPAC name is benzyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namebenzyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID11048359
Molecular FormulaC22H29NO8
Molecular Weight435.47 g/mol
Exact Mass435.19
IUPAC Namebenzyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC1C(=O)OC(C)(C)OC1=O)C(=O)OCc1ccccc1
InChIInChI=1S/C22H29NO8/c1-21(2,3)31-20(27)23-16(19(26)28-13-14-9-7-6-8-10-14)12-11-15-17(24)29-22(4,5)30-18(15)25/h6-10,15-16H,11-13H2,1-5H3,(H,23,27)/t16-/m0/s1
InChIKeyIRGNOKDWJQIUAE-INIZCTEOSA-N
XLogP2.86
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
benzyl 5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;ethanol
CID 66769945
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
benzyl (2S)-5-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23258206
benzyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10250236
benzyl 4-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 66969763

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of benzyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 11048359) is benzyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for benzyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for benzyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)N[C@@H](CCC1C(=O)OC(C)(C)OC1=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is IRGNOKDWJQIUAE-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29NO8/c1-21(2,3)31-20(27)23-16(19(26)28-13-14-9-7-6-8-10-14)12-11-15-17(24)29-22(4,5)30-18(15)25/h6-10,15-16H,11-13H2,1-5H3,(H,23,27)/t16-/m0/s1.
What are the key properties of benzyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
benzyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 435.47 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 11048359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).